Amir Mirzanejad PhD

Degrees

Research Interests

My research centers on the theoretical and computational modeling of chemical reactivity, with emphasis on developing efficient, transferable, and accurate methods to study complex chemical transformations across chemistry, biology, and materials science.

One major direction involves the development of accelerated reactive force fields for biologically relevant systems. I introduced the Atomic Screened Charge (ASC) framework, which enables the construction of transferable and computationally efficient reactive force fields by eliminating costly iterative charge equilibration steps and reducing reliance on system-specific parameter fitting. This work extends the applicability of reactive molecular dynamics to genome editing and biomolecular reactivity, enabling mechanistic studies of off-target reactions in genetic modifications at extended timescales with near-quantum accuracy.

Another core area focuses on photochemical reactivity and molecular photoswitches for applications in photopharmacology and smart materials. I investigate how conformational constraints and substituent effects govern photoisomerization efficiency, wavelength selectivity, and thermal relaxation kinetics. Using high-level quantum chemistry and ab initio molecular dynamics, our work establishes design principles for red-shifted and high-yield photoswitches, enabling higher controllability in biologically relevant regimes.

Selected Publications

A. Mirzanejad, L. Muechler, "Converting Second-order Saddle Points to Transition States: New principles for the Design of 4π Photoswitches" ChemPhysChem (2024), e202400786.

A. Mirzanejad, S. A. Varganov, "Two-State Spin-Forbidden Formation of Amide Molecules in the Interstellar Medium" ACS Earth Space Chem. (2025) 9, 4, 789–794.

A. Mirzanejad, S. A. Varganov, "Derivation of Morse Potential" Mol. Phys. (2024) e2360542.

A. Mirzanejad, S. A. Varganov, "The Role of Intermediate Triplet State in Iron-Catalyzed Multi-State C-H Activation" Phys. Chem. Chem. Phys. 24 (2022) 20721-20727.

Teaching Assignments

CHEM 121
CHEM 121L
CHEM 124
CHEM 124L
CHEM 303
CHEM 303L
CHEM 304
CHEM 304L

Office Hours

11 am – 1:30 pm
Tuesday, Wednesday, Thursday